tert-butyl (2R)-2-[[[(3Z,5Z)-4-methoxy-2-methylhepta-1,3,5-trien-3-yl]-[(4Z)-3-methylidene-6-(2-methylpyrrolidin-1-yl)hepta-1,4,6-trien-2-yl]amino]methyl]morpholine-4-carboxylate

C32H49N3O4 — CID 142541592

IUPACtert-butyl (2R)-2-[[[(3Z,5Z)-4-methoxy-2-methylhepta-1,3,5-trien-3-yl]-[(4Z)-3-methylidene-6-(2-methylpyrrolidin-1-yl)hepta-1,4,6-trien-2-yl]amino]methyl]morpholine-4-carboxylate
SMILESC=C(/C=C\C(=C)N1CCCC1C)C(=C)N(C[C@@H]1CN(C(=O)OC(C)(C)C)CCO1)/C(C(=C)C)=C(/C=C\C)OC
InChIInChI=1S/C32H49N3O4/c1-12-14-29(37-11)30(23(2)3)35(22-28-21-33(19-20-38-28)31(36)39-32(8,9)10)27(7)24(4)16-17-26(6)34-18-13-15-25(34)5/h12,14,16-17,25,28H,2,4,6-7,13,15,18-22H2,1,3,5,8-11H3/b14-12-,17-16-,30-29-/t25?,28-/m0/s1
InChIKeySCVXXZYEEJLWOW-LDSRJUBTSA-N
MW539.76 g/mol
LogP6.56
Rot. Bonds11

About tert-butyl (2R)-2-[[[(3Z,5Z)-4-methoxy-2-methylhepta-1,3,5-trien-3-yl]-[(4Z)-3-methylidene-6-(2-methylpyrrolidin-1-yl)hepta-1,4,6-trien-2-yl]amino]methyl]morpholine-4-carboxylate

tert-butyl (2R)-2-[[[(3Z,5Z)-4-methoxy-2-methylhepta-1,3,5-trien-3-yl]-[(4Z)-3-methylidene-6-(2-methylpyrrolidin-1-yl)hepta-1,4,6-trien-2-yl]amino]methyl]morpholine-4-carboxylate (PubChem CID 142541592) has the molecular formula C32H49N3O4 and a molecular weight of 539.76 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[[(3Z,5Z)-4-methoxy-2-methylhepta-1,3,5-trien-3-yl]-[(4Z)-3-methylidene-6-(2-methylpyrrolidin-1-yl)hepta-1,4,6-trien-2-yl]amino]methyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[[(3Z,5Z)-4-methoxy-2-methylhepta-1,3,5-trien-3-yl]-[(4Z)-3-methylidene-6-(2-methylpyrrolidin-1-yl)hepta-1,4,6-trien-2-yl]amino]methyl]morpholine-4-carboxylate
PubChem CID142541592
Molecular FormulaC32H49N3O4
Molecular Weight539.76 g/mol
Exact Mass539.37
IUPAC Nametert-butyl (2R)-2-[[[(3Z,5Z)-4-methoxy-2-methylhepta-1,3,5-trien-3-yl]-[(4Z)-3-methylidene-6-(2-methylpyrrolidin-1-yl)hepta-1,4,6-trien-2-yl]amino]methyl]morpholine-4-carboxylate
SMILESC=C(/C=C\C(=C)N1CCCC1C)C(=C)N(C[C@@H]1CN(C(=O)OC(C)(C)C)CCO1)/C(C(=C)C)=C(/C=C\C)OC
InChIInChI=1S/C32H49N3O4/c1-12-14-29(37-11)30(23(2)3)35(22-28-21-33(19-20-38-28)31(36)39-32(8,9)10)27(7)24(4)16-17-26(6)34-18-13-15-25(34)5/h12,14,16-17,25,28H,2,4,6-7,13,15,18-22H2,1,3,5,8-11H3/b14-12-,17-16-,30-29-/t25?,28-/m0/s1
InChIKeySCVXXZYEEJLWOW-LDSRJUBTSA-N
XLogP6.56
TPSA54.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.76
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze tert-butyl (2R)-2-[[[(3Z,5Z)-4-methoxy-2-methylhepta-1,3,5-trien-3-yl]-[(4Z)-3-methylidene-6-(2-methylpyrrolidin-1-yl)hepta-1,4,6-trien-2-yl]amino]methyl]morpholine-4-carboxylate with MolForge

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Related Compounds

Tert-butyl 4-[[6-(dimethylamino)-7-ethenyl-4a,8a-dihydronaphthalen-2-yl]oxy]-2-methylpyrrolidine-1-carboxylate
CID 90812051
tert-butyl N-[1-[3-[2-(dimethylamino)propoxy]cyclohexa-1,3-dien-1-yl]ethenyl]-N-(2-methylpropyl)carbamate
CID 169112167

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[[(3Z,5Z)-4-methoxy-2-methylhepta-1,3,5-trien-3-yl]-[(4Z)-3-methylidene-6-(2-methylpyrrolidin-1-yl)hepta-1,4,6-trien-2-yl]amino]methyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[[[(3Z,5Z)-4-methoxy-2-methylhepta-1,3,5-trien-3-yl]-[(4Z)-3-methylidene-6-(2-methylpyrrolidin-1-yl)hepta-1,4,6-trien-2-yl]amino]methyl]morpholine-4-carboxylate (CID 142541592) is tert-butyl (2R)-2-[[[(3Z,5Z)-4-methoxy-2-methylhepta-1,3,5-trien-3-yl]-[(4Z)-3-methylidene-6-(2-methylpyrrolidin-1-yl)hepta-1,4,6-trien-2-yl]amino]methyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[[[(3Z,5Z)-4-methoxy-2-methylhepta-1,3,5-trien-3-yl]-[(4Z)-3-methylidene-6-(2-methylpyrrolidin-1-yl)hepta-1,4,6-trien-2-yl]amino]methyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[[[(3Z,5Z)-4-methoxy-2-methylhepta-1,3,5-trien-3-yl]-[(4Z)-3-methylidene-6-(2-methylpyrrolidin-1-yl)hepta-1,4,6-trien-2-yl]amino]methyl]morpholine-4-carboxylate is C=C(/C=C\C(=C)N1CCCC1C)C(=C)N(C[C@@H]1CN(C(=O)OC(C)(C)C)CCO1)/C(C(=C)C)=C(/C=C\C)OC.
What is the InChIKey of tert-butyl (2R)-2-[[[(3Z,5Z)-4-methoxy-2-methylhepta-1,3,5-trien-3-yl]-[(4Z)-3-methylidene-6-(2-methylpyrrolidin-1-yl)hepta-1,4,6-trien-2-yl]amino]methyl]morpholine-4-carboxylate?
The InChIKey is SCVXXZYEEJLWOW-LDSRJUBTSA-N. The full InChI is InChI=1S/C32H49N3O4/c1-12-14-29(37-11)30(23(2)3)35(22-28-21-33(19-20-38-28)31(36)39-32(8,9)10)27(7)24(4)16-17-26(6)34-18-13-15-25(34)5/h12,14,16-17,25,28H,2,4,6-7,13,15,18-22H2,1,3,5,8-11H3/b14-12-,17-16-,30-29-/t25?,28-/m0/s1.
What are the key properties of tert-butyl (2R)-2-[[[(3Z,5Z)-4-methoxy-2-methylhepta-1,3,5-trien-3-yl]-[(4Z)-3-methylidene-6-(2-methylpyrrolidin-1-yl)hepta-1,4,6-trien-2-yl]amino]methyl]morpholine-4-carboxylate?
tert-butyl (2R)-2-[[[(3Z,5Z)-4-methoxy-2-methylhepta-1,3,5-trien-3-yl]-[(4Z)-3-methylidene-6-(2-methylpyrrolidin-1-yl)hepta-1,4,6-trien-2-yl]amino]methyl]morpholine-4-carboxylate has a molecular weight of 539.76 g/mol, XLogP of 6.56, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[[(3Z,5Z)-4-methoxy-2-methylhepta-1,3,5-trien-3-yl]-[(4Z)-3-methylidene-6-(2-methylpyrrolidin-1-yl)hepta-1,4,6-trien-2-yl]amino]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 142541592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).